2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride

C16H22Cl2N2OS — CID 119635542

IUPAC2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C16H21ClN2OS.ClH/c1-11(21-15-6-2-12(17)3-7-15)16(20)19-9-8-13-4-5-14(10-19)18-13;/h2-3,6-7,11,13-14,18H,4-5,8-10H2,1H3;1H
InChIKeyARPRQTXNWJOISN-UHFFFAOYSA-N
MW361.34 g/mol
LogP3.60
Rot. Bonds3

About 2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride

2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride (PubChem CID 119635542) has the molecular formula C16H22Cl2N2OS and a molecular weight of 361.34 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
PubChem CID119635542
Molecular FormulaC16H22Cl2N2OS
Molecular Weight361.34 g/mol
Exact Mass360.08
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C16H21ClN2OS.ClH/c1-11(21-15-6-2-12(17)3-7-15)16(20)19-9-8-13-4-5-14(10-19)18-13;/h2-3,6-7,11,13-14,18H,4-5,8-10H2,1H3;1H
InChIKeyARPRQTXNWJOISN-UHFFFAOYSA-N
XLogP3.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride with MolForge

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Related Compounds

2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119639245
2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62916582
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride
CID 119635041
1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 3859595
(2R)-2-(4-chlorophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 27210102
2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119638893
(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148
(2R)-2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 785177
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
CID 119635987
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one;hydrochloride
CID 119636007
[1-(4-chlorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119636111
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one
CID 119637132

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride (CID 119635542) is 2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride is CC(Sc1ccc(Cl)cc1)C(=O)N1CCC2CCC(C1)N2.Cl.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride?
The InChIKey is ARPRQTXNWJOISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2OS.ClH/c1-11(21-15-6-2-12(17)3-7-15)16(20)19-9-8-13-4-5-14(10-19)18-13;/h2-3,6-7,11,13-14,18H,4-5,8-10H2,1H3;1H.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride?
2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride has a molecular weight of 361.34 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119635542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).